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3,5-Dimethyl-1-phenyl-1H-pyrazol-4-carbaldehyd
AURORA 23355 · AKOS PAO-0284 · AKOS BBS-00002526 · TIMTEC-BB SBB003547 · OTAVA-BB BB7110952621 · Alitretinoin Impurity 9 · 3,5-DiMethyl-1-phenyl-4-forMylpyrazole · 3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 22042-79-1 |
|---|---|
| Summenformel | C12H12N2O |
| Durchschnittliche Molmasse | 200,24 g/mol |
| Monoisotopische Masse | 200,09496301 g/mol |
| SMILES | Cc1nn(-c2ccccc2)c(C)c1C=O |
| InChIKey | VOMRTQQGXWPTJK-UHFFFAOYSA-N |
| PubChem CID | 89179 |
| ChEMBL | CHEMBL1376252 |
| EC No. | 244-750-9 |
| DTXSID | DTXSID9066756 |
| Lokaler Name | 3,5-Dimethyl-1-phenyl-1H-pyrazol-4-carbaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 226 |
| Löslichkeit | 23.1 [ug/mL] (The mean of the results at pH 7.4)soluble in DMSO, Methanol |
| Schmelzpunkt | 125-128 °C |
| Siedepunkt | 337.96°C (rough estimate) |
| Dichte | 1.1131 (rough estimate) |
| Brechungsindex | 1.6660 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa (Säurekonstante) | -0.95±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White |
| InChI | InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3 |
| InChIKey | VOMRTQQGXWPTJK-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=CC=C2)C(C)=C(C=O)C(C)=N1 |
| CAS Datenbank | 22042-79-1(CAS DataBase Reference) |
| EPA chemische Informationen | 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl- (22042-79-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (33.3%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29331990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36/37/39-26-22 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
3,5-Dimethyl-4-formyl-1-phenylpyrazole (cas# 22042-79-1) is a compound useful in organic synthesis.